Modeling Surface States and Structure-Activity Relationship for Visible Light Activated Photocatalytic Materials
Background
Semiconductor based photocatalytic processes are typically surface reactions wherein the efficiency is dependent on morphology, microstructure, and surface properties of semiconductor materials. In recent years, notable progress can be observed in the development of visible light activated semiconductor materials demonstrating higher energy conversion. However, only a few theoretical calculations describing how surface structure of photocatalyst affect its properties have been reported. A theoretical understanding of the influence of surface structure and identification of the active sites involved are extremely important for the better design and synthesis of novel photocatalysts. In the proposed research, students will learn about applying density functional theory (DFT) to investigate conversion of selected biomass derived compounds on visible light activated semiconductor materials with the viewpoint of understanding surface states and structure-activity relationship.
Project Details
Specific tasks include- 1) DFT calculations to develop understanding of surface energies and geometries of adsorption modes, 2) analyze electronic structure with local density of states (LDOS), 3) analyze possible configuration of adsorbed molecule on the surface of a photocatalyst, 4) impedance spectroscopy, 5) synthesize and characterize visible light activated semiconductor material and 6) correlate various transformations with specific bond activation in relation to energy transfer, band gap, and surface defects. High resolution transmission electron microscopy (HRTEM) image of one such visible light activated photocatalyst is shown below (International Journal of Hydrogen Energy, 39 (2014) 5557).
Skills Development
- DFT softwares and tools
- Surface states modeling
- Photocatalytic degradation of biomass derived compounds
- Visible light activated photocatalytic materials
- Structure-activity relationship
Research Duties
- DFT calculations
- Analysis of electronic structure with LDOS
- Modeling structure-activity relationship
- Synthesis of visible light activated photocatalysts
- Characterization of photocatalysts
- Impedance measurements
Impact of Research
Students involved in this research program will gain modeling experience in DFT calculations to develop understanding of surface states and structure-activity relationships for the photocatalytic degradation of biomass derived model compounds. Students will also receive experience in experimental techniques on synthesis and characterization of visible light activated photocatalytic materials and their effectiveness on efficient conversion of biomass model compounds into biofuels or value added products.
Research Team
You will be working with both Dr. Rajesh Shende and Dr. Anu Shende
Dr. Rajesh Shende has expertise in modeling catalytic materials and reaction systems. This person will serve as the lead on the project.
Dr. Anu Shende has experience in photocatalytic reaction systems. They will provide experimental insight and support for the project.
For more details on this project, contact the lead investigator:
Rajesh Shende
Email: rajesh.shende@sdsmt.edu
Phone: 605-394-1231
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